Th2B(Ir2Pd)2
高熵材料 HEAMP-ID: mp-3245373 · 空间群: Imm2 (#44)
基础信息
X 射线衍射
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 18.10 | 4.9019 | 7.2 | (0,1,0) |
| 21.07 | 4.2156 | 4.6 | (0,1,1) |
| 29.66 | 3.0125 | 2.5 | (0,1,-1) |
| 29.92 | 2.9864 | 1.0 | (1,2,1) |
| 30.07 | 2.9718 | 2.4 | (2,1,1) |
| 35.32 | 2.5413 | 2.2 | (2,2,1) |
| 36.67 | 2.4510 | 100.0 | (0,2,0) |
| 37.01 | 2.4289 | 97.6 | (2,2,2) |
| 42.74 | 2.1156 | 66.7 | (2,2,0) |
| 42.91 | 2.1078 | 33.3 | (0,2,2) |
| 46.99 | 1.9339 | 1.1 | (2,2,3) |
| 48.12 | 1.8908 | 1.9 | (2,3,1) |
| 56.36 | 1.6325 | 1.0 | (2,3,0) |
| 61.57 | 1.5062 | 11.3 | (0,2,-2) |
| 62.17 | 1.4932 | 11.1 | (2,4,2) |
| 62.17 | 1.4932 | 22.2 | (2,2,4) |
| 62.17 | 1.4932 | 11.1 | (2,0,-2) |
| 62.51 | 1.4859 | 10.9 | (4,2,2) |
| 74.06 | 1.2801 | 19.5 | (2,-2,2) |
| 74.06 | 1.2801 | 6.5 | (2,2,-2) |
| 74.51 | 1.2735 | 13.0 | (0,4,2) |
| 74.71 | 1.2706 | 6.3 | (4,2,4) |
| 74.71 | 1.2706 | 12.7 | (4,4,2) |
| 74.71 | 1.2706 | 6.3 | (4,2,0) |
能量属性
电子属性
磁性属性
弹性属性
弹性数据暂不开放
特征分析
组成概览
高熵合金特征
关联任务
引用参考
The crystal structure and related material properties of Th2B(Ir2Pd)2 were obtained from the Materials Project database (MP-ID: mp-3245373, database version v2026.04.13).
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
@article{Horton2025,
author = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
title = {Accelerated data-driven materials science with the Materials Project},
journal = {Nature Materials},
year = {2025},
volume = {24},
number = {10},
pages = {1522--1532},
month = {oct},
doi = {10.1038/s41563-025-02272-0},
issn = {1476-4660},
url = {https://doi.org/10.1038/s41563-025-02272-0},
abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}
晶体结构 3D 渲染
加载 3D 结构...
# generated using pymatgen
data_Th2B(Ir2Pd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94355796
_cell_length_b 5.97304155
_cell_length_c 5.97304140
_cell_angle_alpha 60.57535060
_cell_angle_beta 60.16314015
_cell_angle_gamma 60.16314580
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2B(Ir2Pd)2
_chemical_formula_sum 'Th2 B1 Ir4 Pd2'
_cell_volume 150.95633708
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.74982997 0.74984718 0.75049388 1.0
Th Th1 1 0.25017003 0.24950612 0.25015282 1.0
B B2 1 0.00000000 0.01019727 0.98980273 1.0
Ir Ir3 1 0.74833467 0.24938284 0.25394683 1.0
Ir Ir4 1 0.25753682 0.25705403 0.74294597 1.0
Ir Ir5 1 0.74246318 0.25705403 0.74294597 1.0
Ir Ir6 1 0.25166533 0.74605317 0.75061716 1.0
Pd Pd7 1 0.74256719 0.74045268 0.25954732 1.0
Pd Pd8 1 0.25743281 0.74045268 0.25954732 1.0
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